Accessing workflow data¶
Much like the simmate.workflows
module, this module brings together all database tables that are linked to workflows and organizes them by application for convenience.
Loading results¶
The getting-started tutorials will teach you how to run workflows and access their results. But as a review:
from simmate.workflows.static_energy import mit_workflow
# runs the workflow and returns a status
status = mit_workflow.run(structure=...)
# gives the DatabaseTable where ALL results are stored
mit_workflow.database_table
You can also access a table directly with...
# connects to the database
from simmate.database import connect
from simmate.database.workflow_results import MITStaticEnergy
# NOTE: MITStaticEnergy here is the exact same as database_table in the codeblock
# above this one. These are just two different ways of accessing it.
MITStaticEnergy.objects.filter(...)
Location of Each Table's Source-code¶
The code that defines these tables are located in the corresponding simmate.apps
module. We make tables accessible here because users often want to search for results by technique -- not by their app name. For example, the results from all static energy calculations that use VASP under MIT project settings can be imported with...
from simmate.database.workflow_results import MITStaticEnergy
Alternatively, this same database table could have been imported with...
from simmate.apps.vasp.database.energy import MITStaticEnergy